[gmx-users] Monitoring force
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jul 9 10:22:01 CEST 2003
On Wed, 2003-07-09 at 08:43, Semen Esilevsky wrote:
> Dear Gromacs users,
> Is it possible to monitor the force acting on a given
> atom (particularly, ion) along given direction (say,
> along Z axis)? The force should be monitored not vs.
> time but vs. position of this atom i.e. I need a plot
> which will show the mean force acting on atom when it
> is situated in a given narrow slab along Z coordinate.
> Any ideas how to implement this?
You can store the forces in the trr file. THen it it should not be too
hard to create a new analysis tool, or e.g. to adapt g_traj after what
you want to get out.
> Thank you in advance,
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Dr. David van der Spoel, Dept. of Cell & Mol. Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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